Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11659
- Core Entity Id
- 16128
- Source Entity Count
- 1
- Preferred Name
- Aspecioside
- Name En
- Pubchem Id
- 441845
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CC4C5(C3CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O
- Molecular Formula
- C29H42O10
- Molecular Weight
- 550.6450
- Inchikey
- BEDAFJYDKDOALK-FHLCUQDTSA-N
- Inchi
- InChI=1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5582
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aspecioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aspecioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
aspecioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
101915-75-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
101915-75-7
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9BRE
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9BRE
Role
alias
Source
HERB_v2
Preferred
No
Name
C08850
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08850
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2878
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2878
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90282737
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90282737
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40331643
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331643
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094710
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094710
Role
alias
Source
HERB_v2
Preferred
No
Name
叙利亚马利筋;美丽马利筋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XU LI YA MA LI JIN;MEI LI MA LI JIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Milkweed;BeautifuI MiIkweed*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
101915-75-73-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-oneAC1L9BREC08850CHEBI:2878DTXCID90282737DTXSID40331643NS00094710叙利亚马利筋;美丽马利筋XU LI YA MA LI JIN;MEI LI MA LI JINMilkweed;BeautifuI MiIkweed*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017126
Npass
NPC280682
Tcmid
1887
Pub Chem
441845
Tcmbank
TCMBANKIN004654TCMBANKIN052036
Itcmdb Generated
ITX-INGREDIENT-9F8215480CA3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H42O10/c1-13-22(32)23(33)24(34)25(37-13)38-16-4-6-26(2)15(9-16)10-20-29(39-20)18(26)11-19(30)27(3)17(5-7-28(27,29)35)14-8-21(31)36-12-14/h8,13,15-20,22-25,30,32-35H,4-7,9-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20+,22-,23-,24-,25+,26+,27+,28-,29-/m1/s1
Mol Wt
550.6450000000006
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CC4C5(C3CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O
Mol Log P
0.5582000000000007
In Ch Ikey
BEDAFJYDKDOALK-FHLCUQDTSA-N
Tcm Name
叙利亚马利筋;美丽马利筋
Tcm Name2
XU LI YA MA LI JIN;MEI LI MA LI JIN
Mol2 Path
/TCM_database/2003_3d_all/692.mol2
Reference
658
Num Hdonors
5
Tcm Name En
Milkweed;BeautifuI MiIkweed*
Drug Likeness
0.191
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)C[C@H]4[C@@]5([C@@H]3C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CC4C5(C3CC(C6(C5(CCC6C7=CC(=O)OC7)O)C)O)O4)C)O)O)O
Herb Alias Names
101915-75-7DTXSID40331643C088503-[(1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-15-yl]-2H-furan-5-oneAC1L9BRE3-((1R,3S,5R,7S,10S,11R,13R,14S,15R,18R)-13,18-dihydroxy-10,14-dimethyl-7-((2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2-oxapentacyclo(9.7.0.01,3.05,10.014,18)octadecan-15-yl)-2H-furan-5-oneCHEBI:2878DTXCID90282737NS00094710
Molecular Weight
550.6 g/mol
Molecular Formula
C29H42O10
Molecular Formula
C29H42O10
Num Rotatable Bonds
3